1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol

C22H19F3O2S — CID 166447703

IUPAC1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H19F3O2S/c1-16-7-13-20(14-8-16)28(27)15-21(26,22(23,24)25)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,26H,15H2,1H3
InChIKeyHUFYDYBXMDEMBT-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.22
Rot. Bonds5

About 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol

1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol (PubChem CID 166447703) has the molecular formula C22H19F3O2S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol
PubChem CID166447703
Molecular FormulaC22H19F3O2S
Molecular Weight404.45 g/mol
Exact Mass404.11
IUPAC Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H19F3O2S/c1-16-7-13-20(14-8-16)28(27)15-21(26,22(23,24)25)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,26H,15H2,1H3
InChIKeyHUFYDYBXMDEMBT-UHFFFAOYSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol (CID 166447703) is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol is Cc1ccc(S(=O)CC(O)(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol?
The InChIKey is HUFYDYBXMDEMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2S/c1-16-7-13-20(14-8-16)28(27)15-21(26,22(23,24)25)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,26H,15H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol?
1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol has a molecular weight of 404.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol is sourced from PubChem (CID 166447703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).